1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone

C18H19F3N4O — CID 166248370

IUPAC1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CCN(c2cc(NCc3ccccc3)ncn2)CC1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)17(26)14-6-8-25(9-7-14)16-10-15(23-12-24-16)22-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,22,23,24)
InChIKeyGGABAMPLQZUHKF-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.44
Rot. Bonds5

About 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone

1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 166248370) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone
PubChem CID166248370
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CCN(c2cc(NCc3ccccc3)ncn2)CC1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)17(26)14-6-8-25(9-7-14)16-10-15(23-12-24-16)22-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,22,23,24)
InChIKeyGGABAMPLQZUHKF-UHFFFAOYSA-N
XLogP3.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192699
N-benzyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892456
6-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 122282471
N-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112859720
N-[(4-methylphenyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112859172
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
N-[(3-bromophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133304157
4-phenyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)butanamide
CID 90544865
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90545831
N-benzyl-6-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109346670

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone (CID 166248370) is 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone is O=C(C1CCN(c2cc(NCc3ccccc3)ncn2)CC1)C(F)(F)F.
What is the InChIKey of 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is GGABAMPLQZUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)17(26)14-6-8-25(9-7-14)16-10-15(23-12-24-16)22-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,22,23,24).
What are the key properties of 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone?
1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 364.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 166248370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).